MassBank Record: KO003676

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Phosphoenolpyruvic acid; LC-ESI-QQ; MS2; CE:10 V; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: KO003676
RECORD_TITLE: Phosphoenolpyruvic acid; LC-ESI-QQ; MS2; CE:10 V; [M+H]+
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID P007

CH$NAME: Phosphoenolpyruvate
CH$NAME: PEP
CH$NAME: Phosphoenolpyruvic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C3H5O6P
CH$EXACT_MASS: 167.98237000000000307409209199249744415283203125
CH$SMILES: C=C(C(O)=O)OP(O)(O)=O
CH$IUPAC: InChI=1S/C3H5O6P/c1-2(3(4)5)9-10(6,7)8/h1H2,(H,4,5)(H2,6,7,8)
CH$LINK: CAS 138-08-9
CH$LINK: CHEBI 26055
CH$LINK: CHEMPDB PEP
CH$LINK: COMPTOX DTXSID80861797
CH$LINK: INCHIKEY DTBNBXWJWCWCIK-UHFFFAOYSA-N
CH$LINK: KEGG C00074
CH$LINK: NIKKAJI J9.706C
CH$LINK: PUBCHEM SID:3374

AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 V

MS$FOCUSED_ION: PRECURSOR_M/Z 169
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0k9i-1900000000-fb12ade375a7ac97f150
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  54.700 44554.5 20
  62.900 143564.5 65
  73.200 59406.0 27
  79.200 371287.5 168
  90.700 34653.5 16
  92.900 183168.5 83
  105.100 1693071.0 766
  106.900 123762.5 56
  109.800 49505.0 22
  111.400 29703.0 13
  114.600 14851.5 7
  120.000 19802.0 9
  123.200 49505.0 22
  132.900 123762.5 56
  133.900 39604.0 18
  137.100 2207923.0 999
  151.300 292079.5 132
  152.200 1074258.5 486
  155.100 49505.0 22
  169.200 668317.5 302
//